[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone

C14H18N2O5S2 — CID 70717047

IUPAC[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H18N2O5S2/c1-22(18,19)16-8-7-15(12-9-23(20,21)10-13(12)16)14(17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyWMKRAMBCGOUWCV-QWHCGFSZSA-N
MW358.44 g/mol
LogP-0.43
Rot. Bonds2

About [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone

[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone (PubChem CID 70717047) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone
PubChem CID70717047
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C14H18N2O5S2/c1-22(18,19)16-8-7-15(12-9-23(20,21)10-13(12)16)14(17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyWMKRAMBCGOUWCV-QWHCGFSZSA-N
XLogP-0.43
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone
CID 133139259
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 133126289
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 133118073
2-[(2R,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721205
2-[(2S,3R)-4-benzoyl-3-methyl-1-methylsulfonylpiperazin-2-yl]acetic acid
CID 176721299
(4aR,7aS)-N,N-dimethyl-6,6-dioxo-1-(pyridine-2-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-sulfonamide
CID 70712898
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridine-4-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70743773
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(2-phenylphenyl)methanone
CID 70712706
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 70762788
1-[(4aR,7aS)-1-(4-ethylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
CID 133111055
[(4aS,7aR)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(4-hydroxyphenyl)methanone
CID 133115782
(4aS,7aR)-1-(2-hydroxybenzoyl)-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70741667

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone?
The IUPAC name of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone (CID 70717047) is [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone?
The canonical SMILES for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone is CS(=O)(=O)N1CCN(C(=O)c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone?
The InChIKey is WMKRAMBCGOUWCV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c1-22(18,19)16-8-7-15(12-9-23(20,21)10-13(12)16)14(17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone?
[(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone has a molecular weight of 358.44 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-phenylmethanone is sourced from PubChem (CID 70717047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).